期刊
EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS
卷 225, 期 8-9, 页码 1693-1705出版社
SPRINGER HEIDELBERG
DOI: 10.1140/epjst/e2016-60150-1
关键词
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资金
- CAPES [9155112]
- CNPq [441712/2014-2]
- Agency for research and development of Slovenia [N1-0019, P1-0055]
- German Science Foundation (DFG) through the collaborative research centre [SFB 716]
Coarse-grained implicit solvent Molecular Dynamics (MD) simulations have been used to investigate the structure of the vicinal layer of polarizable counterions close to a charged interface. The classical Drude oscillator model was implemented to describe the static excess polarizability of the ions. The electrostatic layer correction with image charges (ELCIC) method was used to include the effects of the dielectric discontinuity between the aqueous solution and the bounding interfaces for the calculation of the electrostatic interactions. Cases with one or two charged bounding interfaces were investigated. The counterion density profile in the vicinity of the interfaces with different surface charge values was found to depend on the ionic polarizability. Ionic polarization effects are found to be relevant for ions with high excess polarizability near surfaces with high surface charge.
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